SY1
  Mrv0541 02241214112D          

 28 31  0  0  0  0            999 V2000
   -2.5299    0.3573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    2.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299    2.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    2.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865    4.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -0.0552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155   -0.0552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0424    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424    2.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -0.0552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    0.5287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  5 18  1  0  0  0  0
  5 24  2  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 27  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  2  0  0  0  0
  7 26  1  0  0  0  0
  8 25  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  3  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 28  1  6  0  0  0
 22 23  2  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08588

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(N)CCCN(C1)C1=NC2=C(C=CC=C2)C(=O)N1CC1=C(C=CC=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2/t17-/m1/s1

> <INCHI_KEY>
OYNURZXTLNNKAP-QGZVFWFLSA-N

> <FORMULA>
C21H21N5O

> <MOLECULAR_WEIGHT>
359.4243

> <EXACT_MASS>
359.174610319

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9813429109152831

> <JCHEM_AVERAGE_POLARIZABILITY>
38.38942531961017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-3,4-dihydroquinazolin-3-yl}methyl)benzonitrile

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
2.5094731983333327

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.165327240708628

> <JCHEM_POLAR_SURFACE_AREA>
85.72000000000001

> <JCHEM_REFRACTIVITY>
106.6499

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08588

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE

$$$$